Basic information
- CAS
486995-43-1- Standard SMILES
CCSc1nnc2c(n1)OC(c1cccc(OC)c1OCc1ccccc1)N(C(=O)CC)c1ccccc1-2- InChIKey
NWWGENDMOAUHJY-UHFFFAOYSA-N- Molecular formula
- C29H28N4O4S
- Average molar mass
- 528.6 g/mol
- Monoisotopic mass
- 528.18312656
Names & identifiers
- Preferred name
- 6-[2-(Benzyloxy)-3-methoxyphenyl]-3-(ethylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
- IUPAC
- 1-[3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
- English name
- 6-[2-(benzyloxy)-3-methoxyphenyl]-3-(ethylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
- Molecular formula
- C29H28N4O4S
- Molecular weight
- 528.62202
Names & synonyms
6-[2-(benzyloxy)-3-methoxyphenyl]-3-(ethylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine1-{6-[2-(benzyloxy)-3-methoxyphenyl]-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}propan-1-oneSTK521504AKOS000355896AKOS0216637951-[3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-oneAN-655/40856378
Database identifiers
- CAS
486995-43-1- PubChem CID
- 6412741
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 756
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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